2-amino-7-(2,6-difluoro-3-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 772536
• Molecular Formular: C15H14F2N4O2
• Molecular Mass: 320.2940664
• Monoisotopic Mass: 320.10848215
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c(ccc1F)C)F)CC2
• Canonical SMILES: Nc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C15H14F2N4O2/c1-7-2-3-9(16)11(12(7)17)14(23)21-5-4-8-10(6-21)19-15(18)20-13(8)22/h2-3H,4-6H2,1H3,(H3,18,19,20,22)
• InChIKey: UGHRVXTVYDLNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-(2,6-difluoro-3-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-7-(2,6-difluoro-3-methylbenzoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 2-amino-7-(2,6-difluoro-3-methylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.581015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8694458
• LogD (pH = 7.4): 0.85568696
• Log P: 0.8803581
• Molar Refractivity: 80.2793 cm^3
• Polarizability: 28.736053 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.06
• LOG S: -2.79
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 1